3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine

C18H20N4 — CID 163758251

IUPAC3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine
SMILESCC1=NCC(C)=C1c1cnc(N)c(NCc2ccccc2)c1
InChIInChI=1S/C18H20N4/c1-12-9-20-13(2)17(12)15-8-16(18(19)22-11-15)21-10-14-6-4-3-5-7-14/h3-8,11,21H,9-10H2,1-2H3,(H2,19,22)
InChIKeyLVYDTGJFRFRBNK-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.52
Rot. Bonds4

About 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine

3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine (PubChem CID 163758251) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine
PubChem CID163758251
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine
SMILESCC1=NCC(C)=C1c1cnc(N)c(NCc2ccccc2)c1
InChIInChI=1S/C18H20N4/c1-12-9-20-13(2)17(12)15-8-16(18(19)22-11-15)21-10-14-6-4-3-5-7-14/h3-8,11,21H,9-10H2,1-2H3,(H2,19,22)
InChIKeyLVYDTGJFRFRBNK-UHFFFAOYSA-N
XLogP3.52
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine?
The IUPAC name of 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine (CID 163758251) is 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine.
What is the SMILES notation for 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine?
The canonical SMILES for 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine is CC1=NCC(C)=C1c1cnc(N)c(NCc2ccccc2)c1.
What is the InChIKey of 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine?
The InChIKey is LVYDTGJFRFRBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-12-9-20-13(2)17(12)15-8-16(18(19)22-11-15)21-10-14-6-4-3-5-7-14/h3-8,11,21H,9-10H2,1-2H3,(H2,19,22).
What are the key properties of 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine?
3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine has a molecular weight of 292.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-(3,5-dimethyl-2H-pyrrol-4-yl)pyridine-2,3-diamine is sourced from PubChem (CID 163758251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).